Detailed information for compound 1627700

Basic information

Technical information
  • TDR Targets ID: 1627700
  • Name: N'-(2-methylpyrido[3,2-e]benzotriazol-9-yl)-N -propan-2-ylpentane-1,4-diamine; phosphoric a cid
  • MW: 424.434 | Formula: C18H29N6O4P
  • H donors: 5 H acceptors: 7 LogP: -0.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OP(=O)(O)O.CC(Nc1ccnc2c1c1nn(nc1cc2)C)CCCNC(C)C
  • InChi: 1S/C18H26N6.H3O4P/c1-12(2)19-10-5-6-13(3)21-15-9-11-20-14-7-8-16-18(17(14)15)23-24(4)22-16;1-5(2,3)4/h7-9,11-13,19H,5-6,10H2,1-4H3,(H,20,21);(H3,1,2,3,4)
  • InChiKey: LOCKFFIBDZXWQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-isopropyl-N'-(2-methylpyrido[3,2-e]benzotriazol-9-yl)pentane-1,4-diamine; phosphoric acid
  • N-isopropyl-N'-(2-methyl-9-pyrido[3,2-e]benzotriazolyl)pentane-1,4-diamine; phosphoric acid
  • [4-(isopropylamino)-1-methyl-butyl]-(2-methylpyrido[3,2-e]benzotriazol-9-yl)amine; phosphoric acid
  • N'-(2-methylpyrido[3,2-e]benzotriazol-9-yl)-N-propan-2-yl-pentane-1,4-diamine; phosphoric acid
  • NSC646031

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0769 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0255 0.0255
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0769 1 1
Plasmodium vivax vivapain-2 0.0301 0.247 1
Entamoeba histolytica cysteine proteinase, putative 0.0301 0.247 1
Onchocerca volvulus 0.0301 0.247 1
Echinococcus multilocularis cysteine protease 0.0301 0.247 0.2242
Brugia malayi Papain family cysteine protease containing protein 0.0165 0.0294 0.0294
Entamoeba histolytica cysteine proteinase, putative 0.0208 0.0986 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Giardia lamblia Cathepsin B precursor 0.0288 0.2271 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Brugia malayi Cathepsin L-like precursor 0.0208 0.0986 0.0986
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Echinococcus multilocularis cathepsin b 0.0769 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0301 0.247 0.2242
Echinococcus granulosus cathepsin b 0.0769 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Onchocerca volvulus 0.0301 0.247 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.2271 0.2271
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Entamoeba histolytica cysteine proteinase, putative 0.0301 0.247 1
Echinococcus multilocularis cysteine protease 0.0301 0.247 0.2242
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Onchocerca volvulus Cathepsin L homolog 0.0301 0.247 1
Loa Loa (eye worm) fibroinase 0.0301 0.247 0.247
Loa Loa (eye worm) hypothetical protein 0.0208 0.0986 0.0986
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Brugia malayi cathepsin L-like precursor 0.0208 0.0986 0.0986
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Leishmania major cysteine peptidase A (CPA) 0.0301 0.247 1
Brugia malayi Cathepsin L-like precursor 0.0208 0.0986 0.0986
Brugia malayi Cathepsin L-like precursor 0.0301 0.247 0.247
Brugia malayi Cathepsin L-like precursor 0.0301 0.247 0.247
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Onchocerca volvulus Cathepsin L homolog 0.0301 0.247 1
Trypanosoma cruzi cysteine peptidase, putative 0.0301 0.247 0.2242
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0301 0.247 0.2242
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0301 0.247 0.2242
Brugia malayi Cathepsin L-like precursor 0.0301 0.247 0.247
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0208 0.0986 0.0714
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Entamoeba histolytica cysteine protease, putative 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Brugia malayi Papain family cysteine protease containing protein 0.0301 0.247 0.247
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Onchocerca volvulus 0.0208 0.0986 0.3993
Brugia malayi Cathepsin L-like cysteine proteinase 0.0208 0.0986 0.0986
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0288 0.2271 0.2037
Trypanosoma cruzi cysteine peptidase, putative 0.0301 0.247 0.2242
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0301 0.247 0.247
Brugia malayi nuclear hormone receptor 0.0242 0.1535 0.1535
Onchocerca volvulus 0.0301 0.247 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0986 0.0986
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0165 0.0294 0.0294
Echinococcus granulosus cathepsin l1 0.0208 0.0986 0.0714
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Toxoplasma gondii cathepsin CPL 0.0301 0.247 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0769 1 1
Brugia malayi Cathepsin L-like precursor 0.0301 0.247 0.247
Brugia malayi Probable ATP-dependent helicase DHX35 0.0163 0.0255 0.0255
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0769 1 1
Loa Loa (eye worm) cysteine protease 0.0301 0.247 0.247
Echinococcus granulosus cathepsin b 0.0769 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0301 0.247 0.247
Schistosoma mansoni cathepsin F (C01 family) 0.0208 0.0986 0.0986
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0301 0.247 1
Echinococcus granulosus cathepsin l1 0.0301 0.247 0.2242
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0301 0.247 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0165 0.0294 0.0294
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0301 0.247 0.247
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0769 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Brugia malayi Cathepsin L-like precursor 0.0301 0.247 0.247
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Echinococcus multilocularis cathepsin b 0.0769 1 1
Giardia lamblia Cathepsin B precursor 0.0288 0.2271 0.5
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Loa Loa (eye worm) cathepsin B 0.0288 0.2271 0.2271
Trypanosoma cruzi cruzipain precursor, putative 0.0301 0.247 0.2242
Giardia lamblia Cathepsin B precursor 0.0288 0.2271 0.5
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Onchocerca volvulus 0.0301 0.247 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0163 0.0255 0.0255
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0301 0.247 1
Trypanosoma cruzi cysteine peptidase, putative 0.0301 0.247 0.2242
Onchocerca volvulus 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Trypanosoma cruzi cysteine peptidase, putative 0.0301 0.247 0.2242
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0288 0.2271 0.9083
Trypanosoma brucei cysteine peptidase C (CPC) 0.0288 0.2271 0.9083
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0165 0.0294 0.0294
Plasmodium falciparum cysteine proteinase falcipain 3 0.0301 0.247 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1069 0.1069
Brugia malayi Papain family cysteine protease containing protein 0.0165 0.0294 0.0294
Brugia malayi Cathepsin L-like precursor 0.0301 0.247 0.247
Loa Loa (eye worm) ctsf protein 0.0301 0.247 0.247
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 0.0986 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0301 0.247 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0301 0.247 0.2242
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0769 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0301 0.247 0.2242
Plasmodium vivax vivapain-2 0.0301 0.247 1
Loa Loa (eye worm) hypothetical protein 0.0301 0.247 0.247
Leishmania major cathepsin L-like protease 0.0301 0.247 1
Schistosoma mansoni cathepsin F (C01 family) 0.0301 0.247 0.247
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0301 0.247 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0986 0.0986
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0242 0.1535 0.1535
Onchocerca volvulus 0.0301 0.247 1
Onchocerca volvulus 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0301 0.247 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0275 0.2058 0.833
Echinococcus granulosus cathepsin l cysteine peptidase 0.0301 0.247 0.2242
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0301 0.247 1
Onchocerca volvulus Cathepsin F homolog 0.0301 0.247 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0208 0.0986 0.3182

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.473 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.373 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.213 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.209 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.201 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.08 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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